ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

C22H31N4O2S+ — CID 8592055

IUPACethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H30N4O2S/c1-2-25(16-21(27)23-15-20-7-6-14-29-20)17-22(28)24-18-8-10-19(11-9-18)26-12-4-3-5-13-26/h6-11,14H,2-5,12-13,15-17H2,1H3,(H,23,27)(H,24,28)/p+1
InChIKeyCMXZIXNYCJPFAB-UHFFFAOYSA-O
MW415.58 g/mol
LogP1.90
Rot. Bonds9

About ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (PubChem CID 8592055) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
PubChem CID8592055
Molecular FormulaC22H31N4O2S+
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Nameethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H30N4O2S/c1-2-25(16-21(27)23-15-20-7-6-14-29-20)17-22(28)24-18-8-10-19(11-9-18)26-12-4-3-5-13-26/h6-11,14H,2-5,12-13,15-17H2,1H3,(H,23,27)(H,24,28)/p+1
InChIKeyCMXZIXNYCJPFAB-UHFFFAOYSA-O
XLogP1.90
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium with MolForge

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Related Compounds

ethyl-[2-(4-ethylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906112
ethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906338
2-(4-piperidin-1-ylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 17423599
(2S)-2-(4-piperidin-1-ylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 40809511
ethyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 7830915
ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906119
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 7744758
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 39911925
[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905656
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 112502781
[2-(4-carbamoylanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718114

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The IUPAC name of ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (CID 8592055) is ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.
What is the SMILES notation for ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The canonical SMILES for ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is CC[NH+](CC(=O)NCc1cccs1)CC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The InChIKey is CMXZIXNYCJPFAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O2S/c1-2-25(16-21(27)23-15-20-7-6-14-29-20)17-22(28)24-18-8-10-19(11-9-18)26-12-4-3-5-13-26/h6-11,14H,2-5,12-13,15-17H2,1H3,(H,23,27)(H,24,28)/p+1.
What are the key properties of ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium has a molecular weight of 415.58 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is sourced from PubChem (CID 8592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).